[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C21H22N2O3S — CID 17491736

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)c(OC)c1
InChIInChI=1S/C21H22N2O3S/c1-25-15-9-10-16(18(12-15)26-2)21(24)23-11-5-6-14(13-23)20-22-17-7-3-4-8-19(17)27-20/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
InChIKeyTWFAYINPODWNBF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.33
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 17491736) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID17491736
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)c(OC)c1
InChIInChI=1S/C21H22N2O3S/c1-25-15-9-10-16(18(12-15)26-2)21(24)23-11-5-6-14(13-23)20-22-17-7-3-4-8-19(17)27-20/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
InChIKeyTWFAYINPODWNBF-UHFFFAOYSA-N
XLogP4.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 40987840
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 25494007
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 16576190
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 42883710
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 17491736) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)c(OC)c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is TWFAYINPODWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-15-9-10-16(18(12-15)26-2)21(24)23-11-5-6-14(13-23)20-22-17-7-3-4-8-19(17)27-20/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 382.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 17491736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).